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	hartrees
Energy at 0K	-1419.468792
Energy at 298.15K	-1419.470475
HF Energy	-1419.468792
Nuclear repulsion energy	263.401299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3200	3200	1.25	64.85	0.19	0.32
2	A₁	681	681	4.22	14.84	0.01	0.03
3	A₁	370	370	0.31	7.17	0.12	0.22
4	E	1217	1217	20.98	2.14	0.75	0.86
4	E	1217	1217	20.96	2.14	0.75	0.86
5	E	776	776	161.62	3.92	0.75	0.86
5	E	776	776	161.56	3.93	0.75	0.86
6	E	261	261	0.03	2.55	0.75	0.86
6	E	261	261	0.03	2.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
H2	0.000	0.000	1.547
Cl3	0.000	1.683	-0.084
Cl4	1.457	-0.841	-0.084
Cl5	-1.457	-0.841	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0881	1.7685	1.7685	1.7685
H2	1.0881		2.3441	2.3441	2.3441
Cl3	1.7685	2.3441		2.9147	2.9147
Cl4	1.7685	2.3441	2.9147		2.9147
Cl5	1.7685	2.3441	2.9147	2.9147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.905	H2	C1	Cl4	107.905
H2	C1	Cl5	107.905	Cl3	C1	Cl4	110.991
Cl3	C1	Cl5	110.991	Cl4	C1	Cl5	110.991

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.910
2	H	-0.157
3	Cl	0.356
4	Cl	0.356
5	Cl	0.356

	x	y	z	Total
	0.000	0.000	1.093	1.093
CHELPG
AIM
ESP

<r²>	175.543
(<r²>)^1/2	13.249

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)